5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole;3-(1-hydroxypyridin-1-ium-3-yl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;4-(2-methoxy-4-pyridinyl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine;N-(3-methylsulfanylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one;3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]benzonitrile;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]-1H-pyridin-2-one

C128H94F18N20O14S4+2 — CID 160581184

About 5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole;3-(1-hydroxypyridin-1-ium-3-yl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;4-(2-methoxy-4-pyridinyl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine;N-(3-methylsulfanylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one;3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]benzonitrile;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]-1H-pyridin-2-one

5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole;3-(1-hydroxypyridin-1-ium-3-yl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;4-(2-methoxy-4-pyridinyl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine;N-(3-methylsulfanylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one;3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]benzonitrile;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]-1H-pyridin-2-one (PubChem CID 160581184) has the molecular formula C128H94F18N20O14S4+2 and a molecular weight of 2606.52 g/mol. Its IUPAC name is 5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole;3-(1-hydroxypyridin-1-ium-3-yl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;4-(2-methoxy-4-pyridinyl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine;N-(3-methylsulfanylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one;3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]benzonitrile;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole;3-(1-hydroxypyridin-1-ium-3-yl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;4-(2-methoxy-4-pyridinyl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine;N-(3-methylsulfanylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one;3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]benzonitrile;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]-1H-pyridin-2-one
• PubChem CID: 160581184
• Molecular Formula: C128H94F18N20O14S4+2
• Molecular Weight: 2606.52 g/mol
• Exact Mass: 2604.58
• IUPAC Name: 5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole;3-(1-hydroxypyridin-1-ium-3-yl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;4-(2-methoxy-4-pyridinyl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine;N-(3-methylsulfanylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one;3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]benzonitrile;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]-1H-pyridin-2-one
• SMILES: COc1cc(-c2csc(Nc3cccc(SC)c3)n2)ccn1.CSc1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1.N#Cc1cccc(-c2cc(Cc3cccc(C(F)(F)F)c3)on2)c1.O=c1cc(-c2cc(Cc3cccc(C(F)(F)F)c3)no2)cc[nH]1.O=c1cc(-c2cc(Cc3cccc(C(F)(F)F)c3)on2)cc[nH]1.O=c1cc(-c2noc(Cc3cccc(C(F)(F)F)c3)n2)cc[nH]1.O[n+]1cccc(-c2cc(Cc3cccc(C(F)(F)F)c3)on2)c1.O[n+]1cccc(-c2nc(Cc3cccc(C(F)(F)F)c3)no2)c1
• InChI: InChI=1S/C18H11F3N2O.C16H12F3N2O2.2C16H11F3N2O2.C16H13N3O2S2.C16H15N3OS2.C15H11F3N3O2.C15H10F3N3O2/c19-18(20,21)15-6-2-3-12(8-15)9-16-10-17(23-24-16)14-5-1-4-13(7-14)11-22;17-16(18,19)13-5-1-3-11(7-13)8-14-9-15(20-23-14)12-4-2-6-21(22)10-12;17-16(18,19)12-3-1-2-10(6-12)7-13-9-14(21-23-13)11-4-5-20-15(22)8-11;17-16(18,19)12-3-1-2-10(6-12)7-13-9-14(23-21-13)11-4-5-20-15(22)8-11;1-22-14-7-3-5-12(9-14)17-16-18-15(10-23-16)11-4-2-6-13(8-11)19(20)21;1-20-15-8-11(6-7-17-15)14-10-22-16(19-14)18-12-4-3-5-13(9-12)21-2;16-15(17,18)12-5-1-3-10(7-12)8-13-19-14(23-20-13)11-4-2-6-21(22)9-11;16-15(17,18)11-3-1-2-9(6-11)7-13-20-14(21-23-13)10-4-5-19-12(22)8-10/h1-8,10H,9H2;1-7,9-10,22H,8H2;2*1-6,8-9H,7H2,(H,20,22);2-10H,1H3,(H,17,18);3-10H,1-2H3,(H,18,19);1-7,9,22H,8H2;1-6,8H,7H2,(H,19,22)/q;+1;;;;;+1
• InChIKey: RBULVVBGKYVRAG-UHFFFAOYSA-N
• XLogP: 31.35
• TPSA: 467.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2606.52
LogP ≤ 5	31.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole;3-(1-hydroxypyridin-1-ium-3-yl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;4-(2-methoxy-4-pyridinyl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine;N-(3-methylsulfanylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one;3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]benzonitrile;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]-1H-pyridin-2-one?

The IUPAC name of 5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole;3-(1-hydroxypyridin-1-ium-3-yl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;4-(2-methoxy-4-pyridinyl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine;N-(3-methylsulfanylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one;3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]benzonitrile;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]-1H-pyridin-2-one (CID 160581184) is 5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole;3-(1-hydroxypyridin-1-ium-3-yl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;4-(2-methoxy-4-pyridinyl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine;N-(3-methylsulfanylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one;3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]benzonitrile;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]-1H-pyridin-2-one.

What is the SMILES notation for 5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole;3-(1-hydroxypyridin-1-ium-3-yl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;4-(2-methoxy-4-pyridinyl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine;N-(3-methylsulfanylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one;3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]benzonitrile;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]-1H-pyridin-2-one?

The canonical SMILES for 5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole;3-(1-hydroxypyridin-1-ium-3-yl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;4-(2-methoxy-4-pyridinyl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine;N-(3-methylsulfanylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one;3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]benzonitrile;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]-1H-pyridin-2-one is COc1cc(-c2csc(Nc3cccc(SC)c3)n2)ccn1.CSc1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1.N#Cc1cccc(-c2cc(Cc3cccc(C(F)(F)F)c3)on2)c1.O=c1cc(-c2cc(Cc3cccc(C(F)(F)F)c3)no2)cc[nH]1.O=c1cc(-c2cc(Cc3cccc(C(F)(F)F)c3)on2)cc[nH]1.O=c1cc(-c2noc(Cc3cccc(C(F)(F)F)c3)n2)cc[nH]1.O[n+]1cccc(-c2cc(Cc3cccc(C(F)(F)F)c3)on2)c1.O[n+]1cccc(-c2nc(Cc3cccc(C(F)(F)F)c3)no2)c1.

What is the InChIKey of 5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole;3-(1-hydroxypyridin-1-ium-3-yl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;4-(2-methoxy-4-pyridinyl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine;N-(3-methylsulfanylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one;3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]benzonitrile;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]-1H-pyridin-2-one?

The InChIKey is RBULVVBGKYVRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O.C16H12F3N2O2.2C16H11F3N2O2.C16H13N3O2S2.C16H15N3OS2.C15H11F3N3O2.C15H10F3N3O2/c19-18(20,21)15-6-2-3-12(8-15)9-16-10-17(23-24-16)14-5-1-4-13(7-14)11-22;17-16(18,19)13-5-1-3-11(7-13)8-14-9-15(20-23-14)12-4-2-6-21(22)10-12;17-16(18,19)12-3-1-2-10(6-12)7-13-9-14(21-23-13)11-4-5-20-15(22)8-11;17-16(18,19)12-3-1-2-10(6-12)7-13-9-14(23-21-13)11-4-5-20-15(22)8-11;1-22-14-7-3-5-12(9-14)17-16-18-15(10-23-16)11-4-2-6-13(8-11)19(20)21;1-20-15-8-11(6-7-17-15)14-10-22-16(19-14)18-12-4-3-5-13(9-12)21-2;16-15(17,18)12-5-1-3-10(7-12)8-13-19-14(23-20-13)11-4-2-6-21(22)9-11;16-15(17,18)11-3-1-2-9(6-11)7-13-20-14(21-23-13)10-4-5-19-12(22)8-10/h1-8,10H,9H2;1-7,9-10,22H,8H2;2*1-6,8-9H,7H2,(H,20,22);2-10H,1H3,(H,17,18);3-10H,1-2H3,(H,18,19);1-7,9,22H,8H2;1-6,8H,7H2,(H,19,22)/q;+1;;;;;+1;.

What are the key properties of 5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole;3-(1-hydroxypyridin-1-ium-3-yl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;4-(2-methoxy-4-pyridinyl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine;N-(3-methylsulfanylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one;3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]benzonitrile;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]-1H-pyridin-2-one?

5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole;3-(1-hydroxypyridin-1-ium-3-yl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;4-(2-methoxy-4-pyridinyl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine;N-(3-methylsulfanylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one;3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]benzonitrile;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]-1H-pyridin-2-one has a molecular weight of 2606.52 g/mol, XLogP of 31.35, 28 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-hydroxypyridin-1-ium-3-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole;3-(1-hydroxypyridin-1-ium-3-yl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole;4-(2-methoxy-4-pyridinyl)-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine;N-(3-methylsulfanylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one;3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]benzonitrile;4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-5-yl]-1H-pyridin-2-one;4-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 160581184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).